A team of researchers from Duke University, Harvard University and Yale University are unlocking the secrets of metallic glass. Sometimes, molten metal cools too fast. When this happens, the atoms don’t have time to arrange themselves in the standard crystalline structure that defines most solid materials. Instead, the atoms in these metals cool and harden in random patterns, in exactly the same way that ordinary glass does. The resulting product is known as a metallic glass.

Scientists know how to create metallic glasses, but they don’t know – before they actually generate the glass – what properties the resulting glass will have. In some cases, metallic glasses may be conductive, super strong, super hard or they may have other properties that are equally desirable or specialized. The trial-and-error nature of the process makes discoveries among metallic glasses slow, and a bit of a mixed bag.

The researchers have discovered a way to predict the properties of a metallic glass product without having to manufacture or tweak anything. The process promises to save time and money, and could lead to the development of novel materials with highly desirable properties.

The researchers created a database and simulation software that examines all possible outcomes of a combination of elements, given the materials provided and their tendencies to form certain structures in nature. The simulation looks at a variety of atomic characteristics, and based on the information, is able to determine the likelihood that a particular selection of materials will bond. It can also determine the likelihood that other materials with similar atomic characteristics will bond.

The simulation allows the researchers to identify candidate materials that are more likely to bond together in a novel way. By eliminating material combinations that are likely to fail, scientists can spend more time in the lab working with materials that have a higher probability of success.

To determine the value of their simulator, the researchers tested their simulation on materials that are already known to produce metallic glass. The simulator correctly predicted successful combinations about three-quarters of the time.

At present, about two dozen known metallic glasses exist. If the simulator is correct, the researchers may be able to generate about 250 new combinations of metallic glasses with different, useful properties. So far, the simulator works with just two alloys, but the researchers have plans to reconfigure it to consider the possible outcomes of working with three different alloys. In the mean time, the researchers can also work on creating metallic glasses from the possibilities the similar has identified.

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